N-[3-(4-methylpyrazol-1-yl)-4-(trifluoromethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide

C18H19F3N4O — CID 176677403

IUPACN-[3-(4-methylpyrazol-1-yl)-4-(trifluoromethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1cnn(-c2cc(NC(=O)N3C4CCCC3C4)ccc2C(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O/c1-11-9-22-24(10-11)16-7-12(5-6-15(16)18(19,20)21)23-17(26)25-13-3-2-4-14(25)8-13/h5-7,9-10,13-14H,2-4,8H2,1H3,(H,23,26)
InChIKeyMZLYKBUSVLCITC-UHFFFAOYSA-N
MW364.37 g/mol
LogP4.36
Rot. Bonds2

About N-[3-(4-methylpyrazol-1-yl)-4-(trifluoromethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide

N-[3-(4-methylpyrazol-1-yl)-4-(trifluoromethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176677403) has the molecular formula C18H19F3N4O and a molecular weight of 364.37 g/mol. Its IUPAC name is N-[3-(4-methylpyrazol-1-yl)-4-(trifluoromethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylpyrazol-1-yl)-4-(trifluoromethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID176677403
Molecular FormulaC18H19F3N4O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC NameN-[3-(4-methylpyrazol-1-yl)-4-(trifluoromethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1cnn(-c2cc(NC(=O)N3C4CCCC3C4)ccc2C(F)(F)F)c1
InChIInChI=1S/C18H19F3N4O/c1-11-9-22-24(10-11)16-7-12(5-6-15(16)18(19,20)21)23-17(26)25-13-3-2-4-14(25)8-13/h5-7,9-10,13-14H,2-4,8H2,1H3,(H,23,26)
InChIKeyMZLYKBUSVLCITC-UHFFFAOYSA-N
XLogP4.36
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpyrazol-1-yl)-4-(trifluoromethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of N-[3-(4-methylpyrazol-1-yl)-4-(trifluoromethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176677403) is N-[3-(4-methylpyrazol-1-yl)-4-(trifluoromethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for N-[3-(4-methylpyrazol-1-yl)-4-(trifluoromethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for N-[3-(4-methylpyrazol-1-yl)-4-(trifluoromethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1cnn(-c2cc(NC(=O)N3C4CCCC3C4)ccc2C(F)(F)F)c1.
What is the InChIKey of N-[3-(4-methylpyrazol-1-yl)-4-(trifluoromethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is MZLYKBUSVLCITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O/c1-11-9-22-24(10-11)16-7-12(5-6-15(16)18(19,20)21)23-17(26)25-13-3-2-4-14(25)8-13/h5-7,9-10,13-14H,2-4,8H2,1H3,(H,23,26).
What are the key properties of N-[3-(4-methylpyrazol-1-yl)-4-(trifluoromethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide?
N-[3-(4-methylpyrazol-1-yl)-4-(trifluoromethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 364.37 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpyrazol-1-yl)-4-(trifluoromethyl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176677403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).